N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide

C129H131FN20O8 — CID 158109005

IUPACN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide
SMILESCc1ccn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc(C#N)c4)c3)cc(N3CCN(C)CC3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)c1.Cc1coc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCN(C)CC3)c2)c1
InChIInChI=1S/C34H33FN6O2.C33H33N5O2.C31H31N5O2.C31H34N4O2/c1-22-16-32(43-21-22)26-17-28(20-29(18-26)41-14-12-40(3)13-15-41)37-33(42)25-5-4-23(2)31(19-25)39-34-36-11-10-30(38-34)24-6-8-27(35)9-7-24;1-23-10-12-38(22-23)29-19-27(18-28(20-29)37-15-13-36(3)14-16-37)35-33(39)26-8-7-24(2)32(17-26)40-31-6-4-5-25-9-11-34-21-30(25)31;1-22-9-10-36(21-22)28-18-26(17-27(19-28)35-13-11-34(3)12-14-35)33-31(37)25-8-7-23(2)30(16-25)38-29-6-4-5-24(15-29)20-32;1-22-12-14-35(19-22)28-16-24(20-34-13-6-7-26(32)21-34)15-27(18-28)33-31(36)25-11-10-23(2)30(17-25)37-29-8-4-3-5-9-29/h4-11,16-21H,12-15H2,1-3H3,(H,37,42)(H,36,38,39);4-12,17-22H,13-16H2,1-3H3,(H,35,39);4-10,15-19,21H,11-14H2,1-3H3,(H,33,37);3-5,8-12,14-19,26H,6-7,13,20-21,32H2,1-2H3,(H,33,36)/t;;;26-/m...0/s1
InChIKeyFQENPYMRCOSFMX-GHFAVQOKSA-N
MW2108.60 g/mol
LogP25.17
Rot. Bonds26

About N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide

N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide (PubChem CID 158109005) has the molecular formula C129H131FN20O8 and a molecular weight of 2108.60 g/mol. Its IUPAC name is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide
PubChem CID158109005
Molecular FormulaC129H131FN20O8
Molecular Weight2108.60 g/mol
Exact Mass2107.04
IUPAC NameN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide
SMILESCc1ccn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc(C#N)c4)c3)cc(N3CCN(C)CC3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)c1.Cc1coc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCN(C)CC3)c2)c1
InChIInChI=1S/C34H33FN6O2.C33H33N5O2.C31H31N5O2.C31H34N4O2/c1-22-16-32(43-21-22)26-17-28(20-29(18-26)41-14-12-40(3)13-15-41)37-33(42)25-5-4-23(2)31(19-25)39-34-36-11-10-30(38-34)24-6-8-27(35)9-7-24;1-23-10-12-38(22-23)29-19-27(18-28(20-29)37-15-13-36(3)14-16-37)35-33(39)26-8-7-24(2)32(17-26)40-31-6-4-5-25-9-11-34-21-30(25)31;1-22-9-10-36(21-22)28-18-26(17-27(19-28)35-13-11-34(3)12-14-35)33-31(37)25-8-7-23(2)30(16-25)38-29-6-4-5-24(15-29)20-32;1-22-12-14-35(19-22)28-16-24(20-34-13-6-7-26(32)21-34)15-27(18-28)33-31(36)25-11-10-23(2)30(17-25)37-29-8-4-3-5-9-29/h4-11,16-21H,12-15H2,1-3H3,(H,37,42)(H,36,38,39);4-12,17-22H,13-16H2,1-3H3,(H,35,39);4-10,15-19,21H,11-14H2,1-3H3,(H,33,37);3-5,8-12,14-19,26H,6-7,13,20-21,32H2,1-2H3,(H,33,36)/t;;;26-/m...0/s1
InChIKeyFQENPYMRCOSFMX-GHFAVQOKSA-N
XLogP25.17
TPSA295.21 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms158
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002108.60
LogP ≤ 525.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide?
The IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide (CID 158109005) is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide.
What is the SMILES notation for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide?
The canonical SMILES for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide is Cc1ccn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc(C#N)c4)c3)cc(N3CCN(C)CC3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)c1.Cc1coc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCN(C)CC3)c2)c1.
What is the InChIKey of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide?
The InChIKey is FQENPYMRCOSFMX-GHFAVQOKSA-N. The full InChI is InChI=1S/C34H33FN6O2.C33H33N5O2.C31H31N5O2.C31H34N4O2/c1-22-16-32(43-21-22)26-17-28(20-29(18-26)41-14-12-40(3)13-15-41)37-33(42)25-5-4-23(2)31(19-25)39-34-36-11-10-30(38-34)24-6-8-27(35)9-7-24;1-23-10-12-38(22-23)29-19-27(18-28(20-29)37-15-13-36(3)14-16-37)35-33(39)26-8-7-24(2)32(17-26)40-31-6-4-5-25-9-11-34-21-30(25)31;1-22-9-10-36(21-22)28-18-26(17-27(19-28)35-13-11-34(3)12-14-35)33-31(37)25-8-7-23(2)30(16-25)38-29-6-4-5-24(15-29)20-32;1-22-12-14-35(19-22)28-16-24(20-34-13-6-7-26(32)21-34)15-27(18-28)33-31(36)25-11-10-23(2)30(17-25)37-29-8-4-3-5-9-29/h4-11,16-21H,12-15H2,1-3H3,(H,37,42)(H,36,38,39);4-12,17-22H,13-16H2,1-3H3,(H,35,39);4-10,15-19,21H,11-14H2,1-3H3,(H,33,37);3-5,8-12,14-19,26H,6-7,13,20-21,32H2,1-2H3,(H,33,36)/t;;;26-/m...0/s1.
What are the key properties of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide?
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide has a molecular weight of 2108.60 g/mol, XLogP of 25.17, 26 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide is sourced from PubChem (CID 158109005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).